def get_surface_area(self, n):
"""
Surface area of the nth vacancy
Args:
n: Index of symmetrically distinct vacancies list
Returns:
floating number representing volume of vacancy
"""
if not self._sa:
self._vol = []
self._sa = []
um = [[1, 0, 0], [0, 1, 0], [0, 0, 1]]
supercells = self.make_supercells_with_defects(um)[1:]
rad_dict = self.struct_radii
for sc in supercells:
vol, sa = get_void_volume_surfarea(sc, rad_dict)
self._vol.append(vol)
self._sa.append(sa)
return self._sa[n]
def get_surface_area(self, n):
"""
Surface area of the nth vacancy
Args:
n: Index of symmetrically distinct vacancies list
Returns:
floating number representing volume of vacancy
"""
if not self._sa:
self._vol = []
self._sa = []
um = [[1, 0, 0], [0, 1, 0], [0, 0, 1]]
supercells = self.make_supercells_with_defects(um)[1:]
rad_dict = self.struct_radii
for sc in supercells:
vol, sa = get_void_volume_surfarea(sc, rad_dict)
self._vol.append(vol)
self._sa.append(sa)
return self._sa[n]
def get_volume(self, n):
"""
Volume of the nth vacancy
Args:
n: Index of symmetrically distinct vacancies list
Returns:
floating number representing volume of vacancy
"""
if not self._vol:
self._vol = []
self._sa = []
um = [[1, 0, 0], [0, 1, 0], [0, 0, 1]]
sc = self.make_supercells_with_defects(um)[1:]
rad_dict = self.struct_radii
for i in range(len(sc)):
site_radi = rad_dict[self._defect_sites[i].specie.symbol]
vol, sa = get_void_volume_surfarea(sc[i], rad_dict)
self._vol.append(vol)
self._sa.append(sa)
return self._vol[n]
def get_volume(self, n):
"""
Volume of the nth vacancy
Args:
n:
Index of symmetrically distinct vacancies list
Returns:
floating number representing volume of vacancy
"""
if not self._vol:
self._vol = []
self._sa = []
um = [[1, 0, 0], [0, 1, 0], [0, 0, 1]]
sc = self.make_supercells_with_defects(um)[1:]
rad_dict = self.struct_radii
for i in range(len(sc)):
site_radi = rad_dict[self._defect_sites[i].species_string]
vol, sa = get_void_volume_surfarea(sc[i], rad_dict)
self._vol.append(vol)
self._sa.append(sa)
return self._vol[n]
def test_void_volume_surface_area(self):
pass
vol, sa = get_void_volume_surfarea(self._vac_struct, self._radii)
#print "vol: ", vol, "sa: ", sa
self.assertIsInstance(vol, float)
self.assertIsInstance(sa, float)
def test_void_volume_surface_area(self):
pass
vol, sa = get_void_volume_surfarea(self._vac_struct, self._radii)
#print "vol: ", vol, "sa: ", sa
self.assertIsInstance(vol, float)
self.assertIsInstance(sa, float)